N-((1S)-3-Hydroxy-2-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-propyl)-N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-phenylalaninamide

ID: ALA4764415

PubChem CID: 70331170

Max Phase: Preclinical

Molecular Formula: C27H30N4O6

Molecular Weight: 506.56

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12

Standard InChI:  InChI=1S/C27H30N4O6/c1-37-24-9-5-8-19-18(24)14-22(29-19)27(36)31-21(12-16-6-3-2-4-7-16)26(35)30-20(23(33)15-32)13-17-10-11-28-25(17)34/h2-9,14,17,20-21,29,32H,10-13,15H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t17-,20-,21-/m0/s1

Standard InChI Key:  FTJJLHJSQOEVCN-YYWHXJBOSA-N

Molfile:  

 
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M  END

Associated Targets(non-human)

SARS-CoV (424 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 506.56Molecular Weight (Monoisotopic): 506.2165AlogP: 1.09#Rotatable Bonds: 11
Polar Surface Area: 149.62Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.43CX Basic pKa: CX LogP: 0.72CX LogD: 0.72
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: 0.19

References

1. Hoffman RL,Kania RS,Brothers MA,Davies JF,Ferre RA,Gajiwala KS,He M,Hogan RJ,Kozminski K,Li LY,Lockner JW,Lou J,Marra MT,Mitchell LJ,Murray BW,Nieman JA,Noell S,Planken SP,Rowe T,Ryan K,Smith GJ,Solowiej JE,Steppan CM,Taggart B.  (2020)  Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.,  63  (21): [PMID:33054210] [10.1021/acs.jmedchem.0c01063]

Source